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MMsINC code: MMs03289574

Type: Ionized
Formula: C₁₇H₂₀N₅O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc([nH]c2ccc1)-c1ncccc1

InChI:

InChI=1/C17H19N5O/c1-22(2)11-10-19-17(23)12-6-5-8-13-15(12)21-16(20-13)14-7-3-4-9-18-14/h3-9H,10-11H2,1-2H3,(H,19,23)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7389 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -3.22053	SlogP: 0.4992	Reactive groups: 0

Topological Properties
Globularity: 0.0422559	Sterimol/B1: 2.2138	Sterimol/B2: 4.48651	Sterimol/B3: 4.80496
Sterimol/B4: 8.45846	Sterimol/L: 16.0362

Surface and Volume Properties
Accessible surface: 581.196	Positive charged surface: 431.903	Negative charged surface: 149.293	Volume: 309.125
Hydrophobic surface: 444.951	Hydrophilic surface: 136.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03289573
PUBCHEM-ZINC05502546